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MMsINC code: MMs01187171

Type: Ionized
Formula: C₁₉H₂₉N₄O₂S+

SMILES:

S1CC(=O)N(CC[NH+]2CCN(CC2)C(=O)NCC)C1c1ccc(cc1)C

InChI:

InChI=1/C19H28N4O2S/c1-3-20-19(25)22-11-8-21(9-12-22)10-13-23-17(24)14-26-18(23)16-6-4-15(2)5-7-16/h4-7,18H,3,8-14H2,1-2H3,(H,20,25)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.657 kcal/mol

Physical Properties
Molecular Weight: 377.533 g/mol	logS: -3.17774	SlogP: 0.59452	Reactive groups: 0

Topological Properties
Globularity: 0.0509251	Sterimol/B1: 3.31209	Sterimol/B2: 3.80263	Sterimol/B3: 3.86216
Sterimol/B4: 8.85911	Sterimol/L: 18.0057

Surface and Volume Properties
Accessible surface: 682.744	Positive charged surface: 485.468	Negative charged surface: 197.276	Volume: 378.25
Hydrophobic surface: 517.232	Hydrophilic surface: 165.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01187170
COMGENEX-ZINC06695530