MMsINC Database Search


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MMsINC code: MMs01654051

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₂S

SMILES:

Clc1ccc(cc1)-c1nc(sc1C)NC(=O)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C18H15ClN4O2S/c1-10-15(11-2-6-13(19)7-3-11)22-18(26-10)23-16(24)12-4-8-14(9-5-12)21-17(20)25/h2-9H,1H3,(H3,20,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5612 kcal/mol

Physical Properties
Molecular Weight: 386.863 g/mol	logS: -6.4184	SlogP: 4.51482	Reactive groups: 0

Topological Properties
Globularity: 0.00983577	Sterimol/B1: 2.31398	Sterimol/B2: 2.34881	Sterimol/B3: 3.18065
Sterimol/B4: 7.43729	Sterimol/L: 21.353

Surface and Volume Properties
Accessible surface: 625.342	Positive charged surface: 316.017	Negative charged surface: 309.325	Volume: 334
Hydrophobic surface: 435.959	Hydrophilic surface: 189.383

Pharmacophoric Properties
Hydrogen bond donors: 3	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.