MMsINC Database Search


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MMsINC code: MMs02601699

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cccc(NC(=O)C(N2C=Nc3sc(cc3C2=O)C)C)c1C

InChI:

InChI=1/C17H16ClN3O2S/c1-9-7-12-16(24-9)19-8-21(17(12)23)11(3)15(22)20-14-6-4-5-13(18)10(14)2/h4-8,11H,1-3H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.82 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -5.47854	SlogP: 4.16114	Reactive groups: 0

Topological Properties
Globularity: 0.080406	Sterimol/B1: 2.51526	Sterimol/B2: 4.26375	Sterimol/B3: 4.78195
Sterimol/B4: 5.30096	Sterimol/L: 18.4274

Surface and Volume Properties
Accessible surface: 585.778	Positive charged surface: 286.028	Negative charged surface: 299.751	Volume: 318
Hydrophobic surface: 480.155	Hydrophilic surface: 105.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.