MMsINC Database Search


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MMsINC code: MMs02130355

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C16H15ClN4S/c1-11-9-12(2)21(20-11)15-7-8-16(19-18-15)22-10-13-3-5-14(17)6-4-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4532 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -5.04636	SlogP: 4.49124	Reactive groups: 0

Topological Properties
Globularity: 0.0341254	Sterimol/B1: 3.25152	Sterimol/B2: 3.37176	Sterimol/B3: 3.64406
Sterimol/B4: 5.63479	Sterimol/L: 20.2417

Surface and Volume Properties
Accessible surface: 592.145	Positive charged surface: 296.124	Negative charged surface: 296.02	Volume: 305.125
Hydrophobic surface: 504.235	Hydrophilic surface: 87.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.