MMsINC Database Search


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MMsINC code: MMs00790886

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

s1cccc1C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H19N3O5S/c1-20(2)8-9-21-16(12-5-3-6-13(11-12)22(26)27)15(18(24)19(21)25)17(23)14-7-4-10-28-14/h3-7,10-11,15-16H,8-9H2,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.782 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.25573	SlogP: 2.2649	Reactive groups: 0

Topological Properties
Globularity: 0.182647	Sterimol/B1: 2.88096	Sterimol/B2: 2.96769	Sterimol/B3: 6.11537
Sterimol/B4: 9.13872	Sterimol/L: 16.1289

Surface and Volume Properties
Accessible surface: 635.901	Positive charged surface: 332.209	Negative charged surface: 303.692	Volume: 355
Hydrophobic surface: 457.753	Hydrophilic surface: 178.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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