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MMsINC code: MMs01019378

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C19H22ClN3O2S/c1-4-23(5-2)9-8-21-18(24)16-11-14-17(26-16)13-7-6-12(20)10-15(13)22(3)19(14)25/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1265 kcal/mol

Physical Properties
Molecular Weight: 391.923 g/mol	logS: -5.23796	SlogP: 3.7301	Reactive groups: 0

Topological Properties
Globularity: 0.0240306	Sterimol/B1: 2.27027	Sterimol/B2: 3.53961	Sterimol/B3: 5.01273
Sterimol/B4: 6.75043	Sterimol/L: 19.5736

Surface and Volume Properties
Accessible surface: 661.15	Positive charged surface: 384.346	Negative charged surface: 276.804	Volume: 358.375
Hydrophobic surface: 530.671	Hydrophilic surface: 130.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01019379
CHEMDIV-ZINC06771811