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MMsINC code: MMs00395132

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

Clc1ccc(NC(=S)N2CCC(NC(=O)c3occc3)CC2)cc1

InChI:

InChI=1/C17H18ClN3O2S/c18-12-3-5-13(6-4-12)20-17(24)21-9-7-14(8-10-21)19-16(22)15-2-1-11-23-15/h1-6,11,14H,7-10H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2547 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -5.75449	SlogP: 3.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0700084	Sterimol/B1: 3.39702	Sterimol/B2: 3.85584	Sterimol/B3: 3.95117
Sterimol/B4: 7.12265	Sterimol/L: 18.3679

Surface and Volume Properties
Accessible surface: 605.559	Positive charged surface: 305.603	Negative charged surface: 299.956	Volume: 327.125
Hydrophobic surface: 473.234	Hydrophilic surface: 132.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.