MMsINC Database Search


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MMsINC code: MMs01132704

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCc1ccncc1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C20H17N3O3S/c1-13-2-4-17-16(10-13)23-20(26-17)27-12-15-3-5-18(25-15)19(24)22-11-14-6-8-21-9-7-14/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)=45.5136 kcal/mol

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

Topological Properties
Globularity: 0.0425471	Sterimol/B1: 3.19017	Sterimol/B2: 4.09067	Sterimol/B3: 4.51158
Sterimol/B4: 7.7117	Sterimol/L: 19.2059

Surface and Volume Properties
Accessible surface: 683.837	Positive charged surface: 418.026	Negative charged surface: 265.811	Volume: 348.25
Hydrophobic surface: 517.881	Hydrophilic surface: 165.956

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.