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PUBCHEM-ZINC02933960

MMsINC code: MMs02962200

Type: Ionized
Formula: C₂₄H₂₉N₄OS+

SMILES:

S=C(Nc1ccc(Oc2ccccc2)cc1)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C24H28N4OS/c1-19(20-8-7-15-25-18-20)28(17-16-27(2)3)24(30)26-21-11-13-23(14-12-21)29-22-9-5-4-6-10-22/h4-15,18-19H,16-17H2,1-3H3,(H,26,30)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.35 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.589 g/mol	logS: -5.26896	SlogP: 3.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0963942	Sterimol/B1: 2.32929	Sterimol/B2: 5.80176	Sterimol/B3: 6.71171
Sterimol/B4: 6.80367	Sterimol/L: 18.1061

Surface and Volume Properties
Accessible surface: 741.61	Positive charged surface: 491.114	Negative charged surface: 250.497	Volume: 436.375
Hydrophobic surface: 602.663	Hydrophilic surface: 138.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02962199
PUBCHEM-ZINC02933960