MMsINC Database Search


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MMsINC code: MMs01449757

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S₂

SMILES:

s1cccc1C(=O)NNC(=O)CSc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C15H14N4O2S2/c1-9-4-5-10-11(7-9)17-15(16-10)23-8-13(20)18-19-14(21)12-3-2-6-22-12/h2-7H,8H2,1H3,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0664 kcal/mol

Physical Properties
Molecular Weight: 346.435 g/mol	logS: -5.93327	SlogP: 2.48612	Reactive groups: 0

Topological Properties
Globularity: 0.00270134	Sterimol/B1: 2.30785	Sterimol/B2: 2.37817	Sterimol/B3: 2.51224
Sterimol/B4: 6.61582	Sterimol/L: 20.5083

Surface and Volume Properties
Accessible surface: 608.824	Positive charged surface: 306.555	Negative charged surface: 302.269	Volume: 303.125
Hydrophobic surface: 412.926	Hydrophilic surface: 195.898

Pharmacophoric Properties
Hydrogen bond donors: 4	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.