MMsINC Database Search


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MMsINC code: MMs00333616

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1cc2c(N=CN(C)C2=O)cc1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C19H20N4O4S/c1-13(24)20-10-9-14-3-6-16(7-4-14)28(26,27)22-15-5-8-18-17(11-15)19(25)23(2)12-21-18/h3-8,11-12,22H,9-10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8219 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -3.85854	SlogP: 1.91137	Reactive groups: 0

Topological Properties
Globularity: 0.0788686	Sterimol/B1: 3.72014	Sterimol/B2: 4.16492	Sterimol/B3: 4.21978
Sterimol/B4: 8.51874	Sterimol/L: 18.3946

Surface and Volume Properties
Accessible surface: 656.887	Positive charged surface: 416.398	Negative charged surface: 240.489	Volume: 356.75
Hydrophobic surface: 446.911	Hydrophilic surface: 209.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.