MMsINC Database Search


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MMsINC code: MMs01133294

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCc1cccnc1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C20H17N3O3S/c1-13-4-6-17-16(9-13)23-20(26-17)27-12-15-5-7-18(25-15)19(24)22-11-14-3-2-8-21-10-14/h2-10H,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5637 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -6.44023	SlogP: 4.87932	Reactive groups: 0

Topological Properties
Globularity: 0.0386362	Sterimol/B1: 3.19253	Sterimol/B2: 4.48441	Sterimol/B3: 4.61656
Sterimol/B4: 7.79161	Sterimol/L: 19.1618

Surface and Volume Properties
Accessible surface: 683.145	Positive charged surface: 411.281	Negative charged surface: 271.864	Volume: 348.375
Hydrophobic surface: 516.912	Hydrophilic surface: 166.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.