MMsINC Database Search


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MMsINC code: MMs00190445

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1cccc(NC(=S)NC(=O)CCN2C(=O)c3c(cccc3)C2=O)c1C

InChI:

InChI=1/C19H16ClN3O3S/c1-11-14(20)7-4-8-15(11)21-19(27)22-16(24)9-10-23-17(25)12-5-2-3-6-13(12)18(23)26/h2-8H,9-10H2,1H3,(H2,21,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.027 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -6.17133	SlogP: 3.14772	Reactive groups: 0

Topological Properties
Globularity: 0.0284804	Sterimol/B1: 2.13354	Sterimol/B2: 2.90221	Sterimol/B3: 4.21405
Sterimol/B4: 6.58279	Sterimol/L: 20.5647

Surface and Volume Properties
Accessible surface: 641.581	Positive charged surface: 318.402	Negative charged surface: 323.179	Volume: 348.25
Hydrophobic surface: 461.289	Hydrophilic surface: 180.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.