MMsINC Database Search


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MMsINC code: MMs00681932

Type: Neutral
Formula: C₁₈H₁₁ClN₄O₂S₂

SMILES:

Clc1ccc(NC(=S)NC(=O)c2sccc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C18H11ClN4O2S2/c19-12-6-5-10(21-18(26)23-16(24)14-4-2-8-27-14)9-11(12)17-22-15-13(25-17)3-1-7-20-15/h1-9H,(H2,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.306 kcal/mol

Physical Properties
Molecular Weight: 414.897 g/mol	logS: -9.12647	SlogP: 4.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0138473	Sterimol/B1: 3.04889	Sterimol/B2: 3.3868	Sterimol/B3: 3.66458
Sterimol/B4: 8.80521	Sterimol/L: 19.1523

Surface and Volume Properties
Accessible surface: 634.342	Positive charged surface: 303.96	Negative charged surface: 330.382	Volume: 341.25
Hydrophobic surface: 468.576	Hydrophilic surface: 165.766

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.