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MMsINC code: MMs01217467

Type: Tautomer
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S1C(C)C(=O)N(CCN2CCCC2)C1c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H21N3O3S/c1-12-15(20)18(10-9-17-7-2-3-8-17)16(23-12)13-5-4-6-14(11-13)19(21)22/h4-6,11-12,16H,2-3,7-10H2,1H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5616 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -4.01418	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 0.160864	Sterimol/B1: 2.37077	Sterimol/B2: 3.88182	Sterimol/B3: 4.12516
Sterimol/B4: 11.3763	Sterimol/L: 12.8646

Surface and Volume Properties
Accessible surface: 574.237	Positive charged surface: 345.435	Negative charged surface: 228.802	Volume: 313
Hydrophobic surface: 408.696	Hydrophilic surface: 165.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01217466
COMGENEX-ZINC06869049