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MMsINC code: MMs01217465

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3792 kcal/mol

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

Topological Properties
Globularity: 0.185202	Sterimol/B1: 2.27846	Sterimol/B2: 3.7399	Sterimol/B3: 4.32567
Sterimol/B4: 10.2881	Sterimol/L: 13.7352

Surface and Volume Properties
Accessible surface: 556.348	Positive charged surface: 335.588	Negative charged surface: 220.76	Volume: 312.25
Hydrophobic surface: 384.684	Hydrophilic surface: 171.664

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:

MMs01217464
COMGENEX-ZINC06869048