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MMsINC code: MMs01217464

Type: Neutral
Formula: C₁₆H₂₂N₃O₃S+

SMILES:

S1C(C)C(=O)N(CC[NH+]2CCCC2)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/p+1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4755 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -3.98979	SlogP: 1.3315	Reactive groups: 0

Topological Properties
Globularity: 0.122502	Sterimol/B1: 2.14625	Sterimol/B2: 3.47674	Sterimol/B3: 4.74806
Sterimol/B4: 10.6298	Sterimol/L: 14.4359

Surface and Volume Properties
Accessible surface: 582.237	Positive charged surface: 356.676	Negative charged surface: 225.56	Volume: 316.625
Hydrophobic surface: 390.297	Hydrophilic surface: 191.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01217465
COMGENEX-ZINC06869048