MMsINC Database Search


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MMsINC code: MMs02983974

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S=C(Nc1c(cccc1C)CC)N(Cc1cccnc1)Cc1occc1

InChI:

InChI=1/C21H23N3OS/c1-3-18-9-4-7-16(2)20(18)23-21(26)24(15-19-10-6-12-25-19)14-17-8-5-11-22-13-17/h4-13H,3,14-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.332 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -5.64117	SlogP: 5.47739	Reactive groups: 0

Topological Properties
Globularity: 0.157442	Sterimol/B1: 2.61216	Sterimol/B2: 2.96776	Sterimol/B3: 5.07112
Sterimol/B4: 10.4391	Sterimol/L: 14.4546

Surface and Volume Properties
Accessible surface: 587.397	Positive charged surface: 358.374	Negative charged surface: 229.023	Volume: 366.125
Hydrophobic surface: 511.483	Hydrophilic surface: 75.914

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

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

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Ions/Tautomers related molecules: no related molecules available.