MMsINC Database Search


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MMsINC code: MMs00495705

Type: Neutral
Formula: C₁₇H₁₈ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CCc2ccccc2)C)cc1

InChI:

InChI=1/C17H18ClN3S/c1-17(12-11-13-5-3-2-4-6-13)19-16(22)21(20-17)15-9-7-14(18)8-10-15/h2-10,20H,11-12H2,1H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6277 kcal/mol

Physical Properties
Molecular Weight: 331.871 g/mol	logS: -5.53357	SlogP: 3.88807	Reactive groups: 0

Topological Properties
Globularity: 0.0872852	Sterimol/B1: 2.00618	Sterimol/B2: 4.06228	Sterimol/B3: 4.75749
Sterimol/B4: 7.05621	Sterimol/L: 17.7084

Surface and Volume Properties
Accessible surface: 577.337	Positive charged surface: 277.951	Negative charged surface: 299.386	Volume: 312
Hydrophobic surface: 463.143	Hydrophilic surface: 114.194

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

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Ions/Tautomers related molecules: no related molecules available.