MMsINC Database Search


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MMsINC code: MMs03236803

Type: Neutral
Formula: C₂₄H₂₅N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)CCCC)c1ccccc1

InChI:

InChI=1/C24H25N3S/c1-2-3-18-24(19-20-12-6-4-7-13-20,28-21-14-8-5-9-15-21)27-23-17-11-10-16-22(23)25-26-27/h4-17H,2-3,18-19H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.19 kcal/mol

Physical Properties
Molecular Weight: 387.551 g/mol	logS: -7.31116	SlogP: 6.62077	Reactive groups: 0

Topological Properties
Globularity: 0.479435	Sterimol/B1: 2.0681	Sterimol/B2: 5.8457	Sterimol/B3: 6.20325
Sterimol/B4: 8.33201	Sterimol/L: 14.4775

Surface and Volume Properties
Accessible surface: 633.565	Positive charged surface: 349.403	Negative charged surface: 284.162	Volume: 389
Hydrophobic surface: 560.205	Hydrophilic surface: 73.36

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

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.