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MMsINC code: MMs02888238

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1

InChI:

InChI=1/C20H17N3O2S/c1-23-18(15-9-6-12-26-15)17(13-7-2-3-8-14(13)20(23)25)19(24)22-16-10-4-5-11-21-16/h2-12,17-18H,1H3,(H,21,22,24)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.117 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.10757	SlogP: 3.7878	Reactive groups: 0

Topological Properties
Globularity: 0.200269	Sterimol/B1: 2.19564	Sterimol/B2: 3.01912	Sterimol/B3: 6.1147
Sterimol/B4: 8.55078	Sterimol/L: 15.964

Surface and Volume Properties
Accessible surface: 586.384	Positive charged surface: 361.506	Negative charged surface: 224.878	Volume: 334
Hydrophobic surface: 522.344	Hydrophilic surface: 64.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.